Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T06958 | Target Info | |||
| Target Name | DNA polymerase beta (POLB) | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | POLB | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | 2'-Deoxy-5'-O-[(R)-Hydroxy{[(R)-Hydroxy(Phosphonoamino)phosphoryl]oxy}phosphoryl]cytidine | Ligand Info | |||
| Canonical SMILES | C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O | ||||
| InChI | 1S/C9H17N4O12P3/c10-7-1-2-13(9(15)11-7)8-3-5(14)6(24-8)4-23-28(21,22)25-27(19,20)12-26(16,17)18/h1-2,5-6,8,14H,3-4H2,(H,21,22)(H2,10,11,15)(H4,12,16,17,18,19,20)/t5-,6+,8+/m0/s1 | ||||
| InChIKey | ICHPBSCTWPZUQK-SHYZEUOFSA-N | ||||
| PubChem Compound ID | 129012116 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 5UGP DNA polymerase beta complex with a 1nt gap and dCMPPNP | ||||||
| Method | X-ray diffraction | Resolution | 1.96 Å | Mutation | No | [1] |
| PDB Sequence |
TLNGGITDML
19 TELANFEKNV29 SQAIHKYNAY39 RKAASVIAKY49 PHKIKSGAEA59 KKLPGVGTKI 69 AEKIDEFLAT79 GKLRKLEKIR89 QDDTSSSINF99 LTRVSGIGPS109 AARKFVDEGI 119 KTLEDLRKNE129 DKLNHHQRIG139 LKYFGDFEKR149 IPREEMLQMQ159 DIVLNEVKKV 169 DSEYIATVCG179 SFRRGAESSG189 DMDVLLTHPS199 FTSESTKQPK209 LLHQVVEQLQ 219 KVHFITDTLS229 KGETKFMGVC239 QLPSKNDEKE249 YPHRRIDIRL259 IPKDQYYCGV 269 LYFTGSDIFN279 KNMRAHALEK289 GFTINEYTIR299 PLGVAGEPLP312 VDSEKDIFDY 322 IQWKYREPKD332 RSE
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| PDB ID: 5UGN DNA polymerase beta imidodiphosphate reactant complex | ||||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [1] |
| PDB Sequence |
TLNGGITDML
19 TELANFEKNV29 SQAIHKYNAY39 RKAASVIAKY49 PHKIKSGAEA59 KKLPGVGTKI 69 AEKIDEFLAT79 GKLRKLEKIR89 QDDTSSSINF99 LTRVSGIGPS109 AARKFVDEGI 119 KTLEDLRKNE129 DKLNHHQRIG139 LKYFGDFEKR149 IPREEMLQMQ159 DIVLNEVKKV 169 DSEYIATVCG179 SFRRGAESSG189 DMDVLLTHPS199 FTSESTKQPK209 LLHQVVEQLQ 219 KVHFITDTLS229 KGETKFMGVC239 QLPSKNDEKE249 YPHRRIDIRL259 IPKDQYYCGV 269 LYFTGSDIFN279 KNMRAHALEK289 GFTINEYTIR299 PLGGVAGEPL311 PVDSEKDIFD 321 YIQWKYREPK331 DRSE
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Modulating the DNA polymerase beta reaction equilibrium to dissect the reverse reaction. Nat Chem Biol. 2017 Oct;13(10):1074-1080. | ||||
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